1-(4-fluorophenyl)-2-(pyridin-4-yl)ethane-1,2-dione

• ChemBase ID: 169245
• Molecular Formular: C13H8FNO2
• Molecular Mass: 229.2065232
• Monoisotopic Mass: 229.05390672
• SMILES: c1(C(=O)C(=O)c2ccncc2)ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)C(=O)C(=O)c1ccncc1
• InChI: InChI=1S/C13H8FNO2/c14-11-3-1-9(2-4-11)12(16)13(17)10-5-7-15-8-6-10/h1-8H
• InChIKey: PWXKRICWMZJIJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-2-(pyridin-4-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-(4-fluorophenyl)-2-(pyridin-4-yl)ethane-1,2-dione
• Synonyms: (4-Fluorophenyl)-4-pyridinyl-ethanedione; 1-(4-Fluorophenyl)-2-(4-pyridyl)ethanedial; 1-(4-Fluorophenyl)-2-(4-pyridinyl)-1,2-ethanedione

Database IDs

• CAS Number: 152121-41-0
• PubChem SID: 162263377
• PubChem CID: 11790992

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.169457
• LogD (pH = 7.4): 2.1697524
• Log P: 2.169756
• Molar Refractivity: 60.1323 cm^3
• Polarizability: 22.488924 Å^3
• Polar Surface Area: 47.03 Å^2

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Methanol
• Apperance: Yellow Solid

DETAILS

Toronto Research Chemicals - F595815

Intermediate used in the preparation of substituted imidazoles

REFERENCES

• Biftu, T., et al.: Bioorg. Med. Chem. Lett., 15, 3296 (2005)
• Rusinov, V., et al.: Pharm. Chem. J., 39, 630 (2005)